AB-INITIO MOLECULAR-DYNAMICS STUDY OF DILUTE HYDROFLUORIC-ACID

Authors
LAASONEN K KLEIN ML
Citation
K. Laasonen et Ml. Klein, AB-INITIO MOLECULAR-DYNAMICS STUDY OF DILUTE HYDROFLUORIC-ACID, Molecular physics, 88(1), 1996, pp. 135-142
Citations number
34
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
88
Issue
1
Year of publication
1996
Pages
135 - 142
Database
ISI
SICI code
0026-8976(1996)88:1<135:AMSODH>2.0.ZU;2-C
Abstract
The study is reported of the solvation of a deuterated hydrogen fluori de molecule (DF) in heavy water (D2O) using the Car-Parrinello density functional theory nb initio molecular dynamics method. In dilute aque ous solution, the DF molecule is found to form a strongly bound comple x, dynamically fluctuating between F-D ... D2O and F ... D3O structure s. Vibrational frequencies calculated for the complex correlate well w ith features observed in the experimental infrared spectrum.